2-(3-chloro-4-pentoxyphenyl)-5-pentylpyridine

C21H28ClNO — CID 21286197

IUPAC2-(3-chloro-4-pentoxyphenyl)-5-pentylpyridine
SMILESCCCCCOc1ccc(-c2ccc(CCCCC)cn2)cc1Cl
InChIInChI=1S/C21H28ClNO/c1-3-5-7-9-17-10-12-20(23-16-17)18-11-13-21(19(22)15-18)24-14-8-6-4-2/h10-13,15-16H,3-9,14H2,1-2H3
InChIKeyFFSIXNJESIRCQL-UHFFFAOYSA-N
MW345.91 g/mol
LogP6.70
Rot. Bonds10

About 2-(3-chloro-4-pentoxyphenyl)-5-pentylpyridine

2-(3-chloro-4-pentoxyphenyl)-5-pentylpyridine (PubChem CID 21286197) has the molecular formula C21H28ClNO and a molecular weight of 345.91 g/mol. Its IUPAC name is 2-(3-chloro-4-pentoxyphenyl)-5-pentylpyridine.

Molecular Properties

Compound Name2-(3-chloro-4-pentoxyphenyl)-5-pentylpyridine
PubChem CID21286197
Molecular FormulaC21H28ClNO
Molecular Weight345.91 g/mol
Exact Mass345.19
IUPAC Name2-(3-chloro-4-pentoxyphenyl)-5-pentylpyridine
SMILESCCCCCOc1ccc(-c2ccc(CCCCC)cn2)cc1Cl
InChIInChI=1S/C21H28ClNO/c1-3-5-7-9-17-10-12-20(23-16-17)18-11-13-21(19(22)15-18)24-14-8-6-4-2/h10-13,15-16H,3-9,14H2,1-2H3
InChIKeyFFSIXNJESIRCQL-UHFFFAOYSA-N
XLogP6.70
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.91
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-dodecoxy-3-fluorophenyl)-5-pentylpyridine
CID 21286203
2-(3-fluoro-4-octadecoxyphenyl)-5-octylpyridine
CID 21286212
5-butyl-2-(3-fluoro-4-pentoxyphenyl)pyridine
CID 21286166
5-dodecyl-2-(4-octoxyphenyl)pyridine
CID 139626618
2-(3-fluoro-4-methoxyphenyl)-5-octylpyridine
CID 19850593
5-heptyl-2-(4-octylphenyl)pyridine
CID 19841858
2-[4-[2-(4-octoxyphenyl)ethyl]phenyl]-5-octylpyridine
CID 19841838
2-(4-hexylphenyl)-5-[2-(4-pentylphenyl)ethyl]pyridine
CID 19841822
5-hexyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyridine
CID 19841812
5-ethyl-2-(3-fluoro-4-octadecoxyphenyl)pyridine
CID 21286193
5-hexyl-2-[6-(4-octylphenyl)-3-pyridinyl]pyridine
CID 139839622
2-[4-[2-(4-butoxyphenyl)ethyl]phenyl]-5-heptylpyridine
CID 19842054

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-pentoxyphenyl)-5-pentylpyridine?
The IUPAC name of 2-(3-chloro-4-pentoxyphenyl)-5-pentylpyridine (CID 21286197) is 2-(3-chloro-4-pentoxyphenyl)-5-pentylpyridine.
What is the SMILES notation for 2-(3-chloro-4-pentoxyphenyl)-5-pentylpyridine?
The canonical SMILES for 2-(3-chloro-4-pentoxyphenyl)-5-pentylpyridine is CCCCCOc1ccc(-c2ccc(CCCCC)cn2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-pentoxyphenyl)-5-pentylpyridine?
The InChIKey is FFSIXNJESIRCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClNO/c1-3-5-7-9-17-10-12-20(23-16-17)18-11-13-21(19(22)15-18)24-14-8-6-4-2/h10-13,15-16H,3-9,14H2,1-2H3.
What are the key properties of 2-(3-chloro-4-pentoxyphenyl)-5-pentylpyridine?
2-(3-chloro-4-pentoxyphenyl)-5-pentylpyridine has a molecular weight of 345.91 g/mol, XLogP of 6.70, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-pentoxyphenyl)-5-pentylpyridine is sourced from PubChem (CID 21286197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).